3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid

C32H37N3O5 — CID 59085945

IUPAC3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCOc1ccc(NNC(=O)C2CCC(C(=O)NC(Cc3ccc(-c4c(C)cccc4C)cc3)C(=O)O)CC2)cc1
InChIInChI=1S/C32H37N3O5/c1-20-5-4-6-21(2)29(20)23-9-7-22(8-10-23)19-28(32(38)39)33-30(36)24-11-13-25(14-12-24)31(37)35-34-26-15-17-27(40-3)18-16-26/h4-10,15-18,24-25,28,34H,11-14,19H2,1-3H3,(H,33,36)(H,35,37)(H,38,39)
InChIKeyGTOOFEAXPKCHIV-UHFFFAOYSA-N
MW543.66 g/mol
LogP5.04
Rot. Bonds10

About 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid

3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 59085945) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
PubChem CID59085945
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCOc1ccc(NNC(=O)C2CCC(C(=O)NC(Cc3ccc(-c4c(C)cccc4C)cc3)C(=O)O)CC2)cc1
InChIInChI=1S/C32H37N3O5/c1-20-5-4-6-21(2)29(20)23-9-7-22(8-10-23)19-28(32(38)39)33-30(36)24-11-13-25(14-12-24)31(37)35-34-26-15-17-27(40-3)18-16-26/h4-10,15-18,24-25,28,34H,11-14,19H2,1-3H3,(H,33,36)(H,35,37)(H,38,39)
InChIKeyGTOOFEAXPKCHIV-UHFFFAOYSA-N
XLogP5.04
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424
(2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid
CID 59074032
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10146440
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 57011030
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253957
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
N-[1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163331694

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid (CID 59085945) is 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid is COc1ccc(NNC(=O)C2CCC(C(=O)NC(Cc3ccc(-c4c(C)cccc4C)cc3)C(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is GTOOFEAXPKCHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-20-5-4-6-21(2)29(20)23-9-7-22(8-10-23)19-28(32(38)39)33-30(36)24-11-13-25(14-12-24)31(37)35-34-26-15-17-27(40-3)18-16-26/h4-10,15-18,24-25,28,34H,11-14,19H2,1-3H3,(H,33,36)(H,35,37)(H,38,39).
What are the key properties of 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid?
3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 543.66 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 59085945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).